CID 445009

N-pyridoxyl-2-methylalanine-5-phosphate

Structural Information

Molecular Formula
C12H19N2O7P
SMILES
CC1=NC=C(C(=C1O)CNC(C)(C)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)
InChIKey
NHGDGJKONAZETF-UHFFFAOYSA-N
Compound name
2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

334.093 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10028 175.5
[M+Na]+ 357.08222 180.7
[M-H]- 333.08572 171.7
[M+NH4]+ 352.12682 185.3
[M+K]+ 373.05616 179.6
[M+H-H2O]+ 317.09026 167.0
[M+HCOO]- 379.09120 195.1
[M+CH3COO]- 393.10685 204.6
[M+Na-2H]- 355.06767 176.7
[M]+ 334.09245 177.7
[M]- 334.09355 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe